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Re^2: Separating dispersion and binding energy

pejer
fajriah@gmail.com


Thanks for your replies

Data for monomer (E in A.U.)
A (MP2) = 983.276751611
B (MP2) = 1138.267403399

A (B97D)= 988.849046924
B (B97D)= 1144.270528052

Data for dimer
AB (MP2) = 2121.541532633 A.U. = -1.64556648000143 kcal/mol
AB (B97D+DFTD)= 2133.621287051 A.U. = 76.94027262530280 (kcal/mol)


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